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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 526-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
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100
200
PBC
✕
Calculator
✕
distance
✕
Volume
✕
TTT
vasp
1.451
1730.483
TTT
vasp
1.151
1730.483
TTT
vasp
0.969
1730.483
TTT
vasp
0.961
1730.483
TTT
vasp
1.074
1730.483
TTT
vasp
1.412
1730.483
TTT
vasp
3.642
1730.483
TTT
vasp
2.382
1730.483
TTT
vasp
2.028
1730.483
TTT
vasp
1.816
1730.483
TTT
vasp
1.653
1730.483
TTT
vasp
1.587
1730.483
TTT
vasp
1.587
1730.483
TTT
vasp
1.825
1730.483
TTT
vasp
3.872
1730.483
TTT
vasp
0.924
1730.483
TTT
vasp
3.741
1730.483
TTT
vasp
2.030
1730.483
TTT
vasp
1.445
1730.483
TTT
vasp
1.126
1730.483
TTT
vasp
0.945
1730.483
TTT
vasp
0.958
1730.483
TTT
vasp
1.094
1730.483
TTT
vasp
1.440
1730.483
TTT
vasp
3.613
1730.483
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